Information card for entry 1547567

Structure parameters

• Formula: C15 H14 O3 S
• Calculated formula: C15 H14 O3 S
• SMILES: S1(=O)(=O)Oc2ccccc2[C@H](c2ccc(cc2)C)C1
• Title of publication: Iridium-Catalyzed Asymmetric Hydrogenation of 2H-Chromenes: A Highly Enantioselective Approach to Isoflavan Derivatives.
• Authors of publication: Xia, Jingzhao; Nie, Yu; Yang, Guoqiang; Liu, Yangang; Zhang, Wanbin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 4884 - 4887
• a: 7.8451 ± 0.0004 Å
• b: 8.3042 ± 0.0004 Å
• c: 11.06 ± 0.0006 Å
• α: 76.583 ± 0.002°
• β: 88.533 ± 0.002°
• γ: 75.925 ± 0.002°
• Cell volume: 679.46 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No